[(1S,4R,6S,7Z,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] formate

C29H37N5O9S — CID 89015974

About [(1S,4R,6S,7Z,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] formate

[(1S,4R,6S,7Z,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] formate (PubChem CID 89015974) has the molecular formula C29H37N5O9S and a molecular weight of 631.71 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] formate.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] formate
• PubChem CID: 89015974
• Molecular Formula: C29H37N5O9S
• Molecular Weight: 631.71 g/mol
• Exact Mass: 631.23
• IUPAC Name: [(1S,4R,6S,7Z,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] formate
• SMILES: O=CO[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3/C=C\CCCCC[C@H](Nc3c(N4CCC4)c(=O)c3=O)C(=O)N2C1
• InChI: InChI=1S/C29H37N5O9S/c35-16-43-18-13-21-26(38)31-29(28(40)32-44(41,42)19-9-10-19)14-17(29)7-4-2-1-3-5-8-20(27(39)34(21)15-18)30-22-23(25(37)24(22)36)33-11-6-12-33/h4,7,16-21,30H,1-3,5-6,8-15H2,(H,31,38)(H,32,40)/b7-4-/t17-,18-,20+,21+,29-/m1/s1
• InChIKey: OUDDKQSKSWNTAN-XPPALRGSSA-N
• XLogP: -0.58
• TPSA: 188.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.71
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7Z,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] formate?

The IUPAC name of [(1S,4R,6S,7Z,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] formate (CID 89015974) is [(1S,4R,6S,7Z,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] formate.

What is the SMILES notation for [(1S,4R,6S,7Z,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] formate?

The canonical SMILES for [(1S,4R,6S,7Z,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] formate is O=CO[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3/C=C\CCCCC[C@H](Nc3c(N4CCC4)c(=O)c3=O)C(=O)N2C1.

What is the InChIKey of [(1S,4R,6S,7Z,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] formate?

The InChIKey is OUDDKQSKSWNTAN-XPPALRGSSA-N. The full InChI is InChI=1S/C29H37N5O9S/c35-16-43-18-13-21-26(38)31-29(28(40)32-44(41,42)19-9-10-19)14-17(29)7-4-2-1-3-5-8-20(27(39)34(21)15-18)30-22-23(25(37)24(22)36)33-11-6-12-33/h4,7,16-21,30H,1-3,5-6,8-15H2,(H,31,38)(H,32,40)/b7-4-/t17-,18-,20+,21+,29-/m1/s1.

What are the key properties of [(1S,4R,6S,7Z,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] formate?

[(1S,4R,6S,7Z,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] formate has a molecular weight of 631.71 g/mol, XLogP of -0.58, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,14S,18R)-14-[[2-(azetidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] formate is sourced from PubChem (CID 89015974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).